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NCID-ZINC01669063

 MMsINC code: MMs02305223
Type: Ionized
Formula: C15H28NO3+
SMILES:   O(C(=O)C(O)C1CCCCC1)CC[NH+]1CCCCC1
InChI:   InChI=1/C15H27NO3/c17-14(13-7-3-1-4-8-13)15(18)19-12-11-16-9-5-2-6-10-16/h13-14,17H,1-12H2/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.393 g/mol  logS: -2.59819  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136622  Sterimol/B1: 2.66893  Sterimol/B2: 3.77489  Sterimol/B3: 3.8771
  Sterimol/B4: 6.68751  Sterimol/L: 14.398 
 
 Surface and Volume Properties
  Accessible surface: 533.196  Positive charged surface: 439.798  Negative charged surface: 93.3974  Volume: 285.875
  Hydrophobic surface: 447.083  Hydrophilic surface: 86.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02305222
NCID-ZINC01669063